Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:03 UTC |
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Update date | 2020-09-17 15:31:08 UTC |
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Primary ID | FDB006240 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Nonancosane |
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Description | Nonacosane, also known as CH3-[CH2]27-CH3, with a molecular formula of C29H60, is a straight-chain hydrocarbon with 1,590,507,121 constitutional isomers. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. It can also be prepared synthetically. Nonacosane has been detected in peaches, ginkgo nuts, cauliflowers, arabica coffee, and lambs quarters. This could make nonacosane a potential biomarker for the consumption of these foods. Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma. Evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito). |
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CAS Number | 630-03-5 |
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Structure | |
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Synonyms | Synonym | Source |
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CH3-[CH2]27-CH3 | ChEBI | N-Nonacosane | ChEBI |
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Predicted Properties | |
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Chemical Formula | C29H60 |
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IUPAC name | nonacosane |
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InChI Identifier | InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 |
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InChI Key | IGGUPRCHHJZPBS-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
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Average Molecular Weight | 408.7867 |
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Monoisotopic Molecular Weight | 408.46950192 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Alkanes |
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Alternative Parents | Not Available |
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Substituents | - Acyclic alkane
- Alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0abc-9210000000-c7a4e1835b5facb50f09 | 2015-03-01 | View Spectrum | GC-MS | Nonancosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9300000000-802f5c3606ff42f87e67 | Spectrum | GC-MS | Nonancosane, non-derivatized, GC-MS Spectrum | splash10-0abl-9100000000-1d9663244f481f209c4f | Spectrum | GC-MS | Nonancosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9300000000-802f5c3606ff42f87e67 | Spectrum | Predicted GC-MS | Nonancosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0076-9765000000-eabfec39a3cefdeb44b1 | Spectrum | Predicted GC-MS | Nonancosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-194ed55ed1b4567e0c4d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-6887900000-f6c1772edf4b6e78ec55 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-8697000000-4782523d2cad195511bd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-e655edc0256e910faaeb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-d057fa4da4b4fa723f60 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-5579200000-80a13dee560b6a9bb323 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2000900000-41ee98c5f2e66eb90fee | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9001300000-d8951b797f88adaf2ecb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-fecc60745d655f51bce6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-966c20cc8a99f1ef091d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-966c20cc8a99f1ef091d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2319800000-bd258a41c352bb244127 | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | NONANCOSANE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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